(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 675609
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-18-8-4-14(5-9-18)3-2-10-22-12-15(11-16(13-22)20(24)25)19(23)21-17-6-7-17/h2-5,8-9,15-17H,6-7,10-13H2,1H3,(H,21,23)(H,24,25)/b3-2+/t15-,16+/m1/s1
• InChIKey: FFLWPIINCPDEFL-VNHAASDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4628847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87382615
• LogD (pH = 7.4): -0.88292515
• Log P: -0.8719215
• Molar Refractivity: 99.6264 cm^3
• Polarizability: 38.414192 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.06
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7